methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate

C31H27Cl2FN4O4 — CID 118496674

About methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate

methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate (PubChem CID 118496674) has the molecular formula C31H27Cl2FN4O4 and a molecular weight of 609.49 g/mol. Its IUPAC name is methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
• PubChem CID: 118496674
• Molecular Formula: C31H27Cl2FN4O4
• Molecular Weight: 609.49 g/mol
• Exact Mass: 608.14
• IUPAC Name: methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C#N)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
• InChI: InChI=1S/C31H27Cl2FN4O4/c1-30(2,15-35)14-23-31(20-12-9-17(32)13-22(20)37-29(31)41)24(19-5-4-6-21(33)25(19)34)26(38-23)27(39)36-18-10-7-16(8-11-18)28(40)42-3/h4-13,23-24,26,38H,14H2,1-3H3,(H,36,39)(H,37,41)/t23-,24-,26+,31+/m0/s1
• InChIKey: JEXXMJQJTFUZER-ISKXDESKSA-N
• XLogP: 5.81
• TPSA: 120.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.49
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?

The IUPAC name of methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate (CID 118496674) is methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C#N)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1.

What is the InChIKey of methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?

The InChIKey is JEXXMJQJTFUZER-ISKXDESKSA-N. The full InChI is InChI=1S/C31H27Cl2FN4O4/c1-30(2,15-35)14-23-31(20-12-9-17(32)13-22(20)37-29(31)41)24(19-5-4-6-21(33)25(19)34)26(38-23)27(39)36-18-10-7-16(8-11-18)28(40)42-3/h4-13,23-24,26,38H,14H2,1-3H3,(H,36,39)(H,37,41)/t23-,24-,26+,31+/m0/s1.

What are the key properties of methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?

methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate has a molecular weight of 609.49 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate is sourced from PubChem (CID 118496674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).